[1-(3-chloro-2-methylpropyl)azepan-2-yl]methanol

C11H22ClNO — CID 116637106

IUPAC[1-(3-chloro-2-methylpropyl)azepan-2-yl]methanol
SMILESCC(CCl)CN1CCCCCC1CO
InChIInChI=1S/C11H22ClNO/c1-10(7-12)8-13-6-4-2-3-5-11(13)9-14/h10-11,14H,2-9H2,1H3
InChIKeyYKYIYXNEAZHCDW-UHFFFAOYSA-N
MW219.76 g/mol
LogP2.10
Rot. Bonds4

About [1-(3-chloro-2-methylpropyl)azepan-2-yl]methanol

[1-(3-chloro-2-methylpropyl)azepan-2-yl]methanol (PubChem CID 116637106) has the molecular formula C11H22ClNO and a molecular weight of 219.76 g/mol. Its IUPAC name is [1-(3-chloro-2-methylpropyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(3-chloro-2-methylpropyl)azepan-2-yl]methanol
PubChem CID116637106
Molecular FormulaC11H22ClNO
Molecular Weight219.76 g/mol
Exact Mass219.14
IUPAC Name[1-(3-chloro-2-methylpropyl)azepan-2-yl]methanol
SMILESCC(CCl)CN1CCCCCC1CO
InChIInChI=1S/C11H22ClNO/c1-10(7-12)8-13-6-4-2-3-5-11(13)9-14/h10-11,14H,2-9H2,1H3
InChIKeyYKYIYXNEAZHCDW-UHFFFAOYSA-N
XLogP2.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.76
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-methylpropyl)azepan-2-yl]methanol?
The IUPAC name of [1-(3-chloro-2-methylpropyl)azepan-2-yl]methanol (CID 116637106) is [1-(3-chloro-2-methylpropyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(3-chloro-2-methylpropyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(3-chloro-2-methylpropyl)azepan-2-yl]methanol is CC(CCl)CN1CCCCCC1CO.
What is the InChIKey of [1-(3-chloro-2-methylpropyl)azepan-2-yl]methanol?
The InChIKey is YKYIYXNEAZHCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO/c1-10(7-12)8-13-6-4-2-3-5-11(13)9-14/h10-11,14H,2-9H2,1H3.
What are the key properties of [1-(3-chloro-2-methylpropyl)azepan-2-yl]methanol?
[1-(3-chloro-2-methylpropyl)azepan-2-yl]methanol has a molecular weight of 219.76 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-2-methylpropyl)azepan-2-yl]methanol is sourced from PubChem (CID 116637106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).